MassBank Record: MSBNK-Eawag-EQ369054
ACCESSION: MSBNK-Eawag-EQ369054
RECORD_TITLE: Meclofenamic Acid; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3690
CH$NAME: Meclofenamic Acid
CH$NAME: 2-(2,6-dichloro-3-methylanilino)benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H11Cl2NO2
CH$EXACT_MASS: 295.01668
CH$SMILES: CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)O)Cl
CH$IUPAC: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)
CH$LINK: CAS
644-62-2
CH$LINK: CHEBI
6710
CH$LINK: KEGG
C07117
CH$LINK: PUBCHEM
CID:4037
CH$LINK: INCHIKEY
SBDNJUWAMKYJOX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3897
CH$LINK: COMPTOX
DTXSID0048559
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 294.0091
MS$FOCUSED_ION: PRECURSOR_M/Z 294.0094
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-03fr-0690000000-eccbe792d08156c89c39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
174.9721 C7H5Cl2O- 1 174.9723 -1.22
178.0662 C13H8N- 1 178.0662 -0.18
194.061 C13H8NO- 1 194.0611 -0.81
213.0351 C13H8ClN- 1 213.0351 0.07
214.043 C13H9ClN- 1 214.0429 0.28
222.0559 C14H8NO2- 1 222.0561 -0.68
250.0199 C13H10Cl2N- 1 250.0196 1.37
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
174.9721 110674.6 60
178.0662 1251212.8 684
194.061 14462.7 7
213.0351 63712 34
214.043 1826349 999
222.0559 72882.3 39
250.0199 26938.3 14
//